MMsINC Database Search


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MMsINC code: MMs00267028

Type: Neutral
Formula: C₁₇H₁₃NO₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H13NO2S/c1-11(19)18-13-8-6-12(7-9-13)10-16-17(20)14-4-2-3-5-15(14)21-16/h2-10H,1H3,(H,18,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4615 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -4.81304	SlogP: 3.9745	Reactive groups: 1

Topological Properties
Globularity: 0.0207298	Sterimol/B1: 2.50821	Sterimol/B2: 3.21496	Sterimol/B3: 3.26215
Sterimol/B4: 5.69596	Sterimol/L: 17.7113

Surface and Volume Properties
Accessible surface: 524.564	Positive charged surface: 281.541	Negative charged surface: 243.023	Volume: 275.375
Hydrophobic surface: 408.573	Hydrophilic surface: 115.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.